(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)

C25H26F9N3O8 — CID 155863457

About (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)

(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155863457) has the molecular formula C25H26F9N3O8 and a molecular weight of 667.48 g/mol. Its IUPAC name is (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155863457
• Molecular Formula: C25H26F9N3O8
• Molecular Weight: 667.48 g/mol
• Exact Mass: 667.16
• IUPAC Name: (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CO[C@@H]2CO[C@@]3(CCN(Cc4cccnc4)C3)C2)c1
• InChI: InChI=1S/C19H23N3O2.3C2HF3O2/c1-3-16(10-20-6-1)12-22-8-5-19(15-22)9-18(14-24-19)23-13-17-4-2-7-21-11-17;3*3-2(4,5)1(6)7/h1-4,6-7,10-11,18H,5,8-9,12-15H2;3*(H,6,7)/t18-,19-;;;/m0.../s1
• InChIKey: ZMHIKCOPHWOVQC-NWMPYMMKSA-N
• XLogP: 4.33
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.48
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) (CID 155863457) is (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CO[C@@H]2CO[C@@]3(CCN(Cc4cccnc4)C3)C2)c1.

What is the InChIKey of (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ZMHIKCOPHWOVQC-NWMPYMMKSA-N. The full InChI is InChI=1S/C19H23N3O2.3C2HF3O2/c1-3-16(10-20-6-1)12-22-8-5-19(15-22)9-18(14-24-19)23-13-17-4-2-7-21-11-17;3*3-2(4,5)1(6)7/h1-4,6-7,10-11,18H,5,8-9,12-15H2;3*(H,6,7)/t18-,19-;;;/m0.../s1.

What are the key properties of (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 667.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).